1-Nitrosoindole-3-acetonitrile
PubChem CID: 57273
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| Compound Synonyms | 1-Nitrosoindole-3-acetonitrile, 97672-08-7, CCRIS 7732, Nitrosated indole-3-acetonitrile, 1H-INDOLE-3-ACETONITRILE, 1-NITROSO-, 2-(1-nitrosoindol-3-yl)acetonitrile, UNII-0S8432KS6R, 0S8432KS6R, 1-Nitroso-1H-indole-3-acetonitrile, DTXSID50243122, J533.292C, DTXCID50165613, AKOS006277373, Q27237181 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | N#CCccncc5cccc6))))))N=O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 270.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1-nitrosoindol-3-yl)acetonitrile |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H7N3O |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | UOOUHGJOQYHONI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1-nitrosoindole-3-acetonitrile |
| Esol Class | Soluble |
| Functional Groups | CC#N, cn(c)N=O |
| Compound Name | 1-Nitrosoindole-3-acetonitrile |
| Exact Mass | 185.059 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 185.059 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 185.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H7N3O/c11-6-5-8-7-13(12-14)10-4-2-1-3-9(8)10/h1-4,7H,5H2 |
| Smiles | C1=CC=C2C(=C1)C(=CN2N=O)CC#N |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/3679387